2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole

C16H13BrN2O2 — CID 115999480

IUPAC2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESCc1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1
InChIInChI=1S/C16H13BrN2O2/c1-9-4-10(6-11(17)5-9)16-18-12-7-14-15(8-13(12)19-16)21-3-2-20-14/h4-8H,2-3H2,1H3,(H,18,19)
InChIKeyGDUAIKNEYYSWGE-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.07
Rot. Bonds1

About 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole

2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 115999480) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID115999480
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESCc1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1
InChIInChI=1S/C16H13BrN2O2/c1-9-4-10(6-11(17)5-9)16-18-12-7-14-15(8-13(12)19-16)21-3-2-20-14/h4-8H,2-3H2,1H3,(H,18,19)
InChIKeyGDUAIKNEYYSWGE-UHFFFAOYSA-N
XLogP4.07
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-pyrazol-4-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 55180183
2-(2-methyl-4-pyridinyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 106753298
2-pyrimidin-5-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 102922100
4-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylphenol
CID 136751368
2-(6-methyl-2-pyridinyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349089
5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
CID 60915608
2-(5-bromo-2-fluorophenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349104
2-(2-methylfuran-3-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349098
2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43168735
2-(1,3-dimethylpyrazol-4-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 103849870
6-bromo-2-(3-bromo-5-methylphenyl)-1H-imidazo[4,5-b]pyridine
CID 115999483
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline
CID 62948735

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole (CID 115999480) is 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole is Cc1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is GDUAIKNEYYSWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-9-4-10(6-11(17)5-9)16-18-12-7-14-15(8-13(12)19-16)21-3-2-20-14/h4-8H,2-3H2,1H3,(H,18,19).
What are the key properties of 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 345.20 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 115999480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).